2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

C26H32N8O — CID 170628278

IUPAC2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
SMILESCCC(C)NCC#Cc1nccc(N2CCCN(c3cc(-c4ccccc4O)nnc3N)CC2)n1
InChIInChI=1S/C26H32N8O/c1-3-19(2)28-12-6-10-24-29-13-11-25(30-24)34-15-7-14-33(16-17-34)22-18-21(31-32-26(22)27)20-8-4-5-9-23(20)35/h4-5,8-9,11,13,18-19,28,35H,3,7,12,14-17H2,1-2H3,(H2,27,32)
InChIKeyFNALYWQSIHZVBJ-UHFFFAOYSA-N
MW472.60 g/mol
LogP2.68
Rot. Bonds6

About 2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628278) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
PubChem CID170628278
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
SMILESCCC(C)NCC#Cc1nccc(N2CCCN(c3cc(-c4ccccc4O)nnc3N)CC2)n1
InChIInChI=1S/C26H32N8O/c1-3-19(2)28-12-6-10-24-29-13-11-25(30-24)34-15-7-14-33(16-17-34)22-18-21(31-32-26(22)27)20-8-4-5-9-23(20)35/h4-5,8-9,11,13,18-19,28,35H,3,7,12,14-17H2,1-2H3,(H2,27,32)
InChIKeyFNALYWQSIHZVBJ-UHFFFAOYSA-N
XLogP2.68
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-amino-5-[4-[2-[3-[[(2S)-1-methoxypropan-2-yl]amino]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628252
1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea
CID 177249574
2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628271
tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate
CID 170628329
2-[6-amino-5-[4-[2-[3-(1,4-oxazepan-4-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627968
2-[6-amino-5-[4-[2-[3-[(3S)-3-methylmorpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628541
N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 170627740
2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol
CID 170628510
tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate
CID 170628404
2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628531
2-[6-amino-5-[(5R)-4-[2-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628107
2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628296

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170628278) is 2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is CCC(C)NCC#Cc1nccc(N2CCCN(c3cc(-c4ccccc4O)nnc3N)CC2)n1.
What is the InChIKey of 2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The InChIKey is FNALYWQSIHZVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O/c1-3-19(2)28-12-6-10-24-29-13-11-25(30-24)34-15-7-14-33(16-17-34)22-18-21(31-32-26(22)27)20-8-4-5-9-23(20)35/h4-5,8-9,11,13,18-19,28,35H,3,7,12,14-17H2,1-2H3,(H2,27,32).
What are the key properties of 2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 472.60 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).